Manganese in PDB 9njo: Y100F Mutant of E. Coli Dihydrofolate Reductase

All present enzymatic activity of Y100F Mutant of E. Coli Dihydrofolate Reductase:
1.5.1.3;

The structure of Y100F Mutant of E. Coli Dihydrofolate Reductase, PDB code: 9njo was solved by S.D.E.Fried, I.I.Mathews, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.10 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.85, 42.65, 97.5, 90, 90, 90
R / Rfree (%)	22.5 / 25

The binding sites of Manganese atom in the Y100F Mutant of E. Coli Dihydrofolate Reductase (pdb code 9njo). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Y100F Mutant of E. Coli Dihydrofolate Reductase, PDB code: 9njo:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Y100F Mutant of E. Coli Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Y100F Mutant of E. Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:52.9 occ:1.00 OE2 A:GLU118 3.4 45.7 1.0 O A:HOH323 3.6 22.0 1.0 CD A:GLU118 4.1 37.5 1.0 O A:HOH410 4.1 29.0 1.0 OE1 A:GLU118 4.1 48.2 1.0

Manganese binding site 2 out of 4 in the Y100F Mutant of E. Coli Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Y100F Mutant of E. Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:20.5 occ:1.00 O A:ASP116 2.2 18.9 1.0 ND1 A:HIS149 2.4 17.2 1.0 O A:HOH404 2.6 22.8 1.0 CE1 A:HIS149 3.4 22.1 1.0 CG A:HIS149 3.4 20.4 1.0 C A:ASP116 3.4 18.1 1.0 CB A:HIS149 3.7 17.8 1.0 CA A:ALA117 4.1 13.1 1.0 OD2 A:ASP116 4.2 26.7 1.0 N A:ALA117 4.2 17.8 1.0 CA A:HIS149 4.2 16.1 1.0 CG A:ASP116 4.3 23.6 1.0 O A:HOH434 4.3 23.2 1.0 CB A:ASP116 4.4 16.1 1.0 NE2 A:HIS149 4.5 22.9 1.0 O A:SER148 4.5 20.2 1.0 CA A:ASP116 4.5 16.6 1.0 CD2 A:HIS149 4.6 24.9 1.0 CB A:ALA117 4.6 15.9 1.0 OD1 A:ASP116 4.8 26.9 1.0

Manganese binding site 3 out of 4 in the Y100F Mutant of E. Coli Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Y100F Mutant of E. Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:44.4 occ:1.00 O A:HOH427 2.4 32.2 1.0 O A:HOH335 2.5 36.7 1.0 OD2 A:ASP70 4.2 24.3 1.0 OD1 A:ASP70 4.6 21.7 1.0 CG A:ASP70 4.7 24.3 1.0

Manganese binding site 4 out of 4 in the Y100F Mutant of E. Coli Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Y100F Mutant of E. Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:67.9 occ:1.00 O A:HOH469 2.2 42.6 1.0 OD2 A:ASP142 2.6 24.4 1.0 CG A:ASP142 3.4 18.6 1.0 CB A:ASP142 3.6 16.3 1.0 O A:HOH420 4.0 28.1 1.0 OD1 A:ASP142 4.5 20.6 1.0 O A:HOH397 4.5 28.1 1.0 CA A:ASP142 5.0 20.3 1.0

S.D.E.Fried, S.Mukherjee, Y.Mao, S.G.Boxer. Role of Electrostatics in Hydride Transfer By Dihydrofolate Reductase To Be Published.